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158 results about "Space group" patented technology

In mathematics, physics and chemistry, a space group is the symmetry group of a configuration in space, usually in three dimensions. In three dimensions, there are 219 distinct types, or 230 if chiral copies are considered distinct. Space groups are also studied in dimensions other than 3 where they are sometimes called Bieberbach groups, and are discrete cocompact groups of isometries of an oriented Euclidean space.

Crystal space group identification and uncertainty quantification method and system

The invention relates to a crystal space group identification and uncertainty quantification method and system, and belongs to the technical field of material crystallography analysis. According to the method, an end-to-end deep learning system is constructed, implicit depth features and explicit physical features based on domain knowledge in an original diffraction pattern are extracted by using two channels, and then dynamic weighted fusion is performed on the features extracted by the two channels by using an adaptive gating fusion mechanism, so that a deep learning algorithm is obtained. And finally, carrying out classification prediction on the fused features and carrying out quantitative evaluation on uncertainty of a prediction result, thereby realizing comprehensive coverage from automatic classification to credibility analysis. Compared with a traditional automatic space group classification model for prediction, the method has the advantages that the classification accuracy, the analysis robustness and the interpretability of an evaluation result on noise-containing real data are remarkably improved, and an intelligent and reliable innovative solution is provided for automatic representation of modern high-throughput materials.
Owner:SHANGHAI UNIV

One-dimensional bismuth-based chiral perovskite crystal and preparation method and application thereof

The invention belongs to the technical field of chiral material preparation, and particularly relates to a one-dimensional bismuth-based chiral perovskite crystal and a preparation method and application thereof. The general formula of the chiral perovskite crystal is (R-beta-MPA) 2BiI5 or (S-beta-MPA) 2BiI5, the chemical formula of the chiral perovskite crystal is C18H28BiI5N2, the R-beta-MPA represents (R)-(+)-beta-methyl phenylethylamine, the S-beta-MPA represents (S)-(-)-beta-methyl phenylethylamine, the R-beta-MPA represents (R)-(+)-beta-methyl phenylethylamine, and the S-beta-MPA represents (S)-(-)-beta-methyl phenylethylamine. The crystallographic data of the (R-beta-MPA) 2BiI5 include that the crystal belongs to an orthorhombic crystal system and a P212121 space group, and the cell parameters are as follows: alpha is equal to 90 degrees, beta is equal to 90 degrees, and gamma is equal to 90 degrees; the crystallographic data of the (S-beta-MPA) 2BiI5 comprises that the crystal belongs to an orthorhombic crystal system and a P212121 space group, and the cell parameters are as follows: alpha is equal to 90 degrees, beta is equal to 90 degrees, and gamma is equal to 90 degrees.
Owner:INSTITUTE OF SEMICONDUCTORS HENAN ACADEMY OF SCIENCES

A toluimidazole crystal form and its preparation method

PendingCN122301780ACrystal systemSpace group
This invention relates to the field of chemical pharmaceuticals, and more particularly to a mebendazole crystal form and its preparation method. The mebendazole crystal form has a single-crystal structure belonging to the triclinic crystal system; space group Triclinic P; cell parameters a = 6.10 Å, b = 15.69 Å, c = 20.35 Å; α = 94.14°; β = 97.22°, γ = 90.70°, V = 1926 Å. 3 The optimization and development of the crystalline form of p-toluimidazole provided by this invention is of great value.
Owner:XI AN JIAOTONG UNIV

Method for predicting new crystal structure based on generative adversarial model

The invention discloses a method for predicting a new crystal structure based on an adversarial generative model, which combines a group theory, Wyckoff site analysis, a machine learning coding technology and an energy prediction agent model, and aims at reducing the experiment trial and error cost and realizing efficient structure prediction and screening. According to the method, by calculating, simulating and predicting the crystal structure, dependence on experimental conditions and trial and error times are reduced, and efficient prediction and rapid screening of the crystal structure are achieved by combining the adversarial generative model and the proxy model. A user can specify or not specify conditions such as components, space groups and the total number of atoms in unit cells according to needs, and the crystal structure is generated in a customized mode.
Owner:SHANGHAI UNIV

Zeolite-like structure nitrogen oxide silicate nonlinear optical crystal as well as preparation method and application thereof

The invention belongs to the technical field of nonlinear optical crystals, and particularly relates to a zeolite-like structure nitrogen oxide silicate nonlinear optical crystal and a preparation method and application thereof, the chemical general formula of the crystal is Ba3Si3N5OCl, the crystal belongs to a hexagonal system, the cell parameters of the crystal are as follows: a is 9.5147 (6), c is 5.5002 (4), V is 431.22 (6) 3, Z is 2, the space group is P-62c, and the crystal has a non-centrosymmetric structure. The Ba3Si3N5OCl crystal provided by the invention is used as a novel zeolite-like structure nitrogen oxide silicate, successfully integrates nonlinear optical activity and phase matching capability, can generate frequency doubling response which is about 0.2 times of KDP (potassium dihydrogen phosphate) under 1064 nm laser pumping, and can realize phase matching, so that the Ba3Si3N5OCl crystal becomes a nonlinear optical material with practical device application potential.
Owner:YANTAI BRIGHT OPTOELECTRONIC MATERIALS CO LTD

A samarium-lanthanum co-doped calcium oxy borate yttrium nonlinear optical crystal material, its preparation method and application

This invention discloses a samarium-lanthanum co-doped calcium oxyborate yttrium nonlinear optical crystal material, its preparation method, and its applications. The samarium-lanthanum co-doped calcium oxyborate yttrium nonlinear optical crystal material belongs to the monoclinic crystal system, has a space group of Cm, and a chemical formula of Sm. 0.3 La 0.1 :Y 0.6 Ca4O(BO3)3 has a second harmonic response intensity of 0.89 × KDP, and exhibits transmittance exceeding 80% in the 500–1000 nm and 1600–2400 nm wavelength ranges. It also has a strong absorption peak in the 1000–1600 nm wavelength range. Therefore, the samarium-lanthanum co-doped calcium oxyborate yttrium nonlinear optical crystal can be considered as a nonlinear optical crystal material with broad application prospects in the field of optics.
Owner:NINGBO UNIV

Three-dimensional ferroelectric material based on two-dimensional ice stack and preparation and application thereof

The application discloses a three-dimensional ferroelectric material based on two-dimensional ice stacking and preparation and application thereof, and belongs to the technical field of ferroelectric materials and multifunctional devices. The material is a three-dimensional periodic crystal structure of monoclinic P21 space group, water molecules in the material form a completely saturated network through hydrogen bonds, and there is no suspended hydrogen; interlayers are coupled through van der Waals force to form a multi-level cooperative ferroelectric sequence of "in-plane hydrogen bond ferroelectric + interlayer van der Waals ferroelectric". The material has the characteristics of a wide-bandgap semiconductor (band gap 5-6 eV), extreme anisotropic mechanical properties (Z-axis Young's modulus 48.6 GPa, Eyx=0.973), moderate bulk modulus (12.23 GPa), good acoustic performance (sound velocity 2638 m / s) and extremely high pressure stability (0-3000 GPa structure is complete, 1190 GPa metalization transition). The material can be widely applied in the fields of X-ray optical devices, ferroelectric memories, deep ultraviolet photoelectric detectors, extreme high-pressure sensors, directional stress sensors, mechanical logic devices, surface acoustic wave filters, multifunctional integrated microsystems and multi-parameter composite sensing networks, and opens up a new direction for pure water-based functional materials.
Owner:YANCHENG TEACHERS UNIV

An inorganic compound crystal, its preparation method and application

This application discloses an inorganic compound crystal, its preparation method, and its applications. The inorganic compound crystal has the chemical formula Ga2(OH)(TeO3)(Te2O5)Br, belongs to the orthorhombic crystal system, has a space group of Pca21, and unit cell parameters α=β=γ=90°, Z=4. The inorganic compound crystal is prepared using a hydrothermal method. Under 1064nm laser irradiation, the powder frequency doubling intensity of the inorganic compound crystal Ga2(OH)(TeO3)(Te2O5)Br is 9.8 times that of KH2PO4(KDP), and phase matching can be achieved, indicating its significant potential application value as a nonlinear optical material.
Owner:FUJIAN INST OF RES ON THE STRUCTURE OF MATTER CHINESE ACAD OF SCI

Purple light excited broadband cyan luminescent material as well as preparation method and application thereof

The invention relates to a broad-band cyan luminescent material excited by purple light and a preparation method and application thereof, and is characterized in that the crystal structure of the broad-band cyan luminescent material is a hexagonal crystal system, the space group is P63mc, and the broad-band cyan luminescent material belongs to a hexagonal perovskite structure type compound; the structural formula of the cyan luminescent material is Ba5La2-xScMgAl3O15: xCe < 3 + >, wherein x is more than or equal to 0.005 and less than or equal to 0.20. Compared with the prior art, the Ce < 3 + >-doped broadband cyan luminescent material is successfully prepared by taking a hexagonal perovskite structure Ba5La2ScMgAl3O15 with strong crystal stability, high thermal stability, high structural symmetry and high doping tolerance as a matrix and doping different amounts of active ions Ce < 3 + > to replace the lattice position of La.
Owner:SHANGHAI INST OF TECH

Niobium tantalum oxyfluoride acid ammonium salt second-order nonlinear optical crystalline material and preparation and application thereof

The invention relates to a niobium tantalum oxyfluoride acid ammonium salt second-order nonlinear optical crystalline material and preparation and application thereof, the chemical formula of the material is (NH4) 5 (NbOF4) (TaF7) 2, the crystalline material belongs to a tetragonal system, the space group is I4cm, and the cell parameters are alpha = beta = gamma = 90 degrees and Z = 2. Under 1064nm laser irradiation, the powder frequency-doubled effect of the nonlinear optical crystal (NH4) 5 (NbOF4) (TaF7) 2 can reach 3.5 times that of a KH2PO4 (KDP) crystal, under 532nm laser irradiation, the powder frequency-doubled effect of the nonlinear optical crystal (NH4) 5 (NbOF4) (TaF7) 2 is 0.35 times that of a beta-BaB2O4 (BBO) crystal, and phase matching can be realized. In addition, the ultraviolet absorption cutoff edge of the crystalline material is less than 195 nm, and the crystalline material shows moderate birefringence (0.095 at-546 nm). The crystalline material provided by the invention has important application value in the photoelectric fields of solid-state lasers, spectral analysis, precision manufacturing, optical communication and the like.
Owner:TONGJI UNIV

A barium borate crystal, its preparation method and application

This invention discloses a barium borate crystal, its preparation method, and its applications. The barium borate crystal has the chemical formula Ba₂BeB₂O₆, a non-centrosymmetric structure, belongs to the orthorhombic crystal system, has the space group Pca₂₁, and its cell parameters are α = 90°, β = 90°, and γ = 90°. This barium borate crystal exhibits extremely low birefringence from the ultraviolet to the infrared band, and its extremely low birefringence supports its application on zero-order glass slides.
Owner:TECHNICAL INST OF PHYSICS & CHEMISTRY - CHINESE ACAD OF SCI

Sb < 3 + >-doped Cs3LnCl6 zero-dimensional nanocrystal as well as preparation method and application thereof

The invention relates to the technical field of high-flux photonics materials, in particular to a Sb < 3 + >-doped Cs3LnCl6 zero-dimensional nanocrystal as well as a preparation method and application thereof. The chemical formula of the Sb < 3 + >-doped Cs3LnCl6 zero-dimensional nanocrystal is Cs3Ln1-xSbxCl6, x ranges from 0.005 to 0.1, Ln is selected from at least one of Y, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb and Lu, and the Sb < 3 + >-doped Cs3LnCl6 zero-dimensional nanocrystal has the chemical formula of Cs3Ln1-xSbxCl6. The material has a zero-dimensional structure of a C2 / c space group, and is composed of an isolated [BCl6] 3-octahedron and a gap Cs < + >, the zero-dimensional nanocrystal has a deep trap state of 0.6 eV to 1.2 eV. Through zero-dimensional [BCl6] 3-octahedron lattice rigidity and deep trap carrier recovery, high-temperature anti-thermal quenching can be realized without external coating, and the problem of external passivation-performance side effects of the existing material is solved.
Owner:HUAZHONG UNIV OF SCI & TECH

Nonlinear optical crystal with fluorescent magnetism as well as preparation method and application of nonlinear optical crystal

The invention belongs to the field of nonlinear optical crystal materials, and particularly relates to a nonlinear optical crystal and a preparation method and application thereof. The chemical formula of the nonlinear optical crystal is Zn4EuO (BO3) 3, the nonlinear optical crystal belongs to a monoclinic system, the space group is Cm, and the cell parameters are that alpha is equal to 90 degrees, beta is equal to 100.193 degrees, and gamma is equal to 90 degrees. The crystal disclosed by the invention has good SHG performance and fluorescence performance at the same time; a frequency doubling signal of the crystal is about 4 times that of a KDP sample; the fluorescent material emits red light, the service life of the Eu (5D0) state of the fluorescent material is about 1.43 milliseconds under the conditions that lambda ex and um are equal to 464 and 610 nm, and the fluorescent material is a potential luminescent material emitting red light. In addition, the optical band gap of the crystal is 3.46 eV, and the crystal has extremely high thermal stability which can reach 1100 DEG C.
Owner:INSTITUTE OF SEMICONDUCTORS HENAN ACADEMY OF SCIENCES

Organic and inorganic compound crystal (H11C4N2) CdI3 as well as preparation method and application thereof

The invention discloses an organic and inorganic compound crystal (H11C4N2) CdI3 as well as a preparation method and application thereof. The organic and inorganic compound crystal is a hybrid crystal, the chemical formula is (H11C4N2) CdI3, the organic and inorganic compound crystal belongs to a monoclinic system, the space group is Cc, and the cell parameters are as follows: a = 14.36-14.38, b = 7.13-7.15, c = 13.77-13.79, alpha = gamma = 90 degrees, beta = 121.2-121.4 degrees, and Z = 4. The crystal is prepared by a hydrothermal method. The organic-inorganic hybrid crystal has excellent second-order nonlinear optical performance, can output very strong 532 nm laser under 1064 nm laser irradiation, has a powder SHG coefficient 6 times that of KH2PO4 (KDP), can realize phase matching, and is a second-order nonlinear optical material with potential application value.
Owner:FUJIAN NORMAL UNIV

A germanium-based chiral perovskite second-order nonlinear optical crystal material, preparation and application thereof

PendingCN122649103ANonlinear optical crystalHexagonal crystal system
This invention relates to a germanium-based chiral perovskite second-order nonlinear optical crystalline material, its preparation and application, wherein the chemical formula of the material is ( R -C7H 10 NO)GeI3 and ( S -C7H 10 NO)GeI3, where R -C7H 10 NO is a (R)-2-(1-hydroxyethyl)pyridine cation. S -C7H 10 NO is a (S)-2-(1-hydroxyethyl)pyridine cation. This crystal belongs to the hexagonal crystal system, space group [space group number missing]. P 63, cell parameters a =17.0~18.0 Å, b =17.0~18.0 Å, c =7.0~8.0 Å, unit cell volume V =2000~2200 Å 3 , α = β =90°, gamma =120° Z= 2. Under 1200 nm laser irradiation, the nonlinear optical crystal of the present invention ( R -C7H 10 NO)GeI3 and ( S -C7H 10 The frequency doubling effect of GeI3 powder is 15 times that of KH2PO4; under 2000 nm laser irradiation, the frequency doubling effect of the crystalline material powder is 1.0 times that of KTiOPO4, and both can achieve phase matching. The crystalline material also has a large birefringence, wherein ( R -C7H 10 NO)GeI3 is 0.518 @ 546 nm, ( S -C7H 10 The NO)GeI3 has a wavelength of 0.529 nm at 546 nm and a moderate optical band gap (2.68 eV). The crystalline material of this invention shows significant engineering application value in nonlinear optical applications such as near-infrared laser frequency conversion, optical parametric amplification, and electro-optic signal processing.
Owner:OCEAN UNIV OF CHINA

Purple light excited broadband cyan luminescent material as well as preparation method and application thereof

The invention relates to a broad-band cyan luminescent material excited by purple light as well as a preparation method and application of the broad-band cyan luminescent material. The crystal structure of the broadband cyan luminescent material is a cubic system, the space group is Ia-3d, and the broadband cyan luminescent material belongs to a garnet structure type compound; the structural formula is CaLu1-xHfGa2Al3O12: xCe < 3 + >, wherein x is more than or equal to 0.005 and less than or equal to 0.20. The preparation method comprises the following steps: weighing a Ca-containing compound, a Lu-containing compound, an Hf-containing compound, a Ga-containing compound, an Al-containing compound and a Ce-containing compound according to a stoichiometric ratio of a chemical expression, grinding and uniformly mixing to obtain a mixture; pre-sintering the mixture in air to obtain an intermediate product; and grinding and dispersing the intermediate product again, and carrying out secondary sintering in a reducing atmosphere to finally obtain the broadband cyan luminescent material. Compared with the prior art, the broadband cyan luminescent material disclosed by the invention can emit cyan light covering a 420-600nm light region under excitation of purple light.
Owner:SHANGHAI INST OF TECH

Oxide, electrolyte composition, and electricity storage device

An oxide which has a garnet-type crystal structure including Li, La, and Zr, in which the crystal structure belongs to a space group I41 / acd, a percent Li occupancy of 8a sites is 30% or more and 95% or less, and a percent Li occupancy of 16e sites is 60% or less (excluding 0%).
Owner:NITERRA CO LTD

A piperidine-based zinc-based organic-inorganic hybrid crystal and a method for preparing and using the same

The application discloses a kind of piperidine-based zinc-based organic-inorganic hybrid crystal and its preparation method and application, crystal is (4-chloro-1-methylpiperidinium-1-ol) 2ZnBr4, crystallize in chiral space group P21 in monoclinic system, present typical zero-dimensional packing structure, crystal is obtained by the way of room temperature volatilization crystallization, exhibit certain intensity mid-infrared second-order nonlinear optical effect, its frequency doubling coefficient is 0.29 times of commercial potassium dihydrogen phosphate (KDP) crystal, with simple preparation method and good phase purity, in laser frequency converter, electro-optic modulator, electro-optic deflector and related fields have potential application value.
Owner:SOUTHEAST UNIV

Metal halide nonlinear optical crystal and preparation method thereof

The invention discloses a metal halide nonlinear optical crystal and a preparation method thereof, and relates to a nonlinear optical crystal and synthesis preparation thereof. The invention aims to solve the technical problem that the existing method is difficult to synthesize the metal halide of the mixed anions. The chemical formula of the metal halide nonlinear optical crystal is Rb2CdCl2I2, the structure of the nonlinear optical crystal does not have a symmetric center, the nonlinear optical crystal belongs to an orthorhombic system, the space group is I4mm, and the cell parameters are that a is equal to 5.31210 (10), b is equal to 5.31210 (10), c is equal to 17.7062 (10) and Z is equal to 2. The crystal is prepared by using a solution volatilization spontaneous crystallization method at 33-37 DEG C, has the advantages of low growth temperature, high crystal purity, good crystal quality, broad band gap of 3.70 eV, high laser damage threshold of 19 * AgGaS2, and ultra-wide light transmission range of 0.35-103.2 [mu] m, and can be used in the field of infrared laser.
Owner:HARBIN INST OF TECH

Large-size high-stable non-lead polar hybrid perovskite single crystal, preparation method and use thereof

ActiveCN121781284BSpace groupSingle crystal
The application belongs to the technical field of functional crystal materials, and more particularly relates to a high-stability two-dimensional Dion-Jacobson type non-lead polar hybrid perovskite crystal and a preparation method and application thereof. The high-stability two-dimensional Dion-Jacobson type non-lead polar hybrid perovskite crystal has a chemical formula of (4AMPY)2AgBiBr8, belongs to a monoclinic system, and has a space group of P21. The crystal is prepared into an X-ray detector, which can realize efficient and stable X-ray detection under zero bias voltage and high bias voltage. The single crystal is irradiated by different X-ray irradiation doses, and the X-ray response performance thereof is tested. When the crystal is irradiated by different X-ray irradiation doses, the crystal exhibits obvious light response, and the result shows that the material has potential application value as an X-ray detection material.
Owner:JIANGXI NORMAL UNIV

Sulfide solid electrolyte and method for manufacturing sulfide solid electrolyte

A sulfide solid electrolyte is provided, characterized in that it has an LGPS-type crystal structure belonging to space group P42 / nmc, and in X-ray diffraction measurements using CuKα rays, the half-width of the peak at 2θ = 29.58° ± 1.0° is less than 0.1.
Owner:MITSUBISHI MATERIALS CORP

Fluorinated guanidinium borate nonlinear optical crystal, method for preparing the same, and use thereof

The application provides a fluorinated guanidinium borate nonlinear optical crystal and a preparation method and application thereof. The chemical formula of the crystal is [C(NH2)3]B6O9F, the molecular weight is 287.95, the crystal belongs to an orthorhombic system, the space group is Pnma, Pna 21, the cell parameter is a=7.8420(11) Å, b=15.1862(19) Å, c=8.5762(9) Å, α =90°, β =90°, γ =90°, the unit cell volume is 1021.3(2) ų, the crystal is grown by a high-temperature solution method or a flux method, the frequency doubling effect of the crystal is 0.4 times of that of KH2PO4 (KDP), the ultraviolet cutoff edge is 190 nm, the birefringence is large, the birefringence is 0.133 @ 1064 nm, and the deep ultraviolet phase matching capability is deep, the shortest matching wavelength is 196 nm, and the crystal can be applied to deep ultraviolet nonlinear optical crystals in a full solid-state laser.
Owner:XINJIANG TECH INST OF PHYSICS & CHEM CHINESE ACAD OF SCI

A magnesium bis-aminoacetate dihydrate compound, a nonlinear optical crystal, and a method of making and use thereof

This invention relates to a method for preparing a nonlinear optical material and its application, specifically a magnesium aminodiacetate dihydrate compound. The molecular formula of the crystal is Mg[NH2(CH2COO)2]·2H2O. The Mg[NH2(CH2COO)2]·2H2O crystal does not have a center of symmetry, belongs to the tetragonal crystal system, has a space group of P-421c, and has cell parameters of α=β=γ=90°, Z=2. The nonlinear optical crystal of this invention has a large frequency doubling effect; at the same time, its ultraviolet absorption edge is 225nm, thus belonging to the tetragonal crystal system, with a space group of P-421c and cell parameters of α=β=γ=90°, Z=2. The nonlinear optical crystal can achieve the second harmonic of Nd:YAG (λ=1.064μm); and it can be predicted that the Mg[NH2(CH2COO)2]·2H2O crystal can be used in the third harmonic generator of Nd:YAG.
Owner:FUJIAN INST OF RES ON THE STRUCTURE OF MATTER CHINESE ACAD OF SCI

A nonlinear optical crystal of tri-potassium nitrilotriacetic acid dihydrate, its preparation method and use

PendingCN122358329AHas nonlinear optical effectspromote growthNonlinear optical crystalCrystal system
This invention relates to a nonlinear optical crystal of potassium triacetate dihydrate, its preparation method, and its uses. The molecular formula of the crystal is K3C6O8H. 10 It has a molecular weight of 331.62, belongs to the orthorhombic crystal system, and has a space group of [missing information]. P 212121, cell parameters are a =8.7596(5)Å, b =10.0487(6)Å, c =13.9979(6)Å, α =90.00° β =90.00° gamma =90.00° Z =4, V =1232.13(11)Å 3 Centimeter-sized crystals were grown using an evaporation method and an aqueous solution cooling method. Under 1064nm laser irradiation, the powder frequency doubling effect of this crystal was equivalent to that of KH₂PO₄. 4 (KDP). This crystal has an ultraviolet absorption edge shorter than 200 nm and an experimental birefringence of approximately 0.06 at 546 nm. It is simple to prepare, low in cost, exhibits significant nonlinear optical effects, a large birefringence, a wide transmission range, and is easy to grow and process. It can be used as an ultraviolet nonlinear optical crystal and a birefringent crystal.
Owner:XINJIANG TECH INST OF PHYSICS & CHEM CHINESE ACAD OF SCI

An ultraviolet nonlinear optical crystal material, a preparation method and application thereof

The application belongs to the field of nonlinear optical materials, and relates to a kind of ultraviolet nonlinear optical crystal material and its preparation method and application.The crystal chemical formula of the ultraviolet nonlinear optical crystal material is Zn (C5H4NO) 2, C5H4NO represents 4-hydroxy pyridine, 4-hydroxy pyridine is combined with Zn 2+ Form [ZnN2O2] tetrahedron by coordination bond;The crystal belongs to the orthorhombic system, and the space group is Fdd2.The band gap of the ultraviolet nonlinear optical crystal material is 4.40eV, the second harmonic generation is as high as 13.6xKDP, the birefringence Δn at 532nm wavelength is 0.073, the birefringence Δn at 1064nm wavelength is 0.074, and it shows photoluminescence characteristics, has phosphorescence with a lifetime of 558ms under the excitation light with a wavelength of 330-420nm, and blue afterglow with a naked eye visible and a duration of 5s.In addition, the ultraviolet nonlinear optical crystal material has strong water resistance, thermal stability and environmental stability, and has good application prospect in the field of nonlinear optical materials.
Owner:WUHAN TEXTILE UNIV

Calculation method of rare earth oxide molecule simulation force field and glass component modulus performance evaluation method

The invention discloses a calculation method of a rare earth oxide molecule simulation force field and a glass component modulus performance evaluation method, and the method comprises the steps: collecting parameters in a crystal database in a rare earth oxide crystal state, including lattice constants, space group numbers, stiffness matrix coefficients and density; establishing a potential energy relation model between rare earth oxide cations and oxygen atoms; fitting parameters of the potential energy relation model; constructing a rare earth oxide molecule simulation force field; collecting glass components and modulus performance data in the glass performance database; and calculating the modulus performance of the glass component by applying the rare earth oxide molecule simulation force field obtained by the calculation method of the rare earth oxide molecule simulation force field and combining a molecular dynamics simulation technology. According to the fitting method provided by the invention, the molecular simulation force field for accurately simulating the rare earth oxide can be obtained, and the Young modulus of the fiber glass containing the rare earth oxide is favorably simulated and calculated.
Owner:NANJING FIBERGLASS RES & DESIGN INST CO LTD

Crystal geometry and symmetry prediction method and device based on physical information fusion neural network

The application discloses a crystal geometric shape and symmetry prediction method and device based on a physical information fusion neural network, and comprises the following steps: constructing training samples; each training sample comprises a calculation feature of a chemical formula and a real label corresponding to the chemical formula; the real label comprises a space group category real label and a lattice parameter real label; a training model is constructed, comprising a first splicing layer, an encoder, a reparameterization layer, a second splicing layer and a decoder group; the training model is trained by using a training sample set; and the crystal geometric shape and symmetry prediction is predicted by using a prediction model. In the training model, a physical information conditional variational autoencoder is used to encode multiple stable crystal structures into a Gaussian distribution, so that the problem that one chemical formula corresponds to multiple stable crystal structures in crystal structure prediction is solved. The method and the device improve the accuracy of the crystal geometric shape and symmetry prediction.
Owner:ZJU HANGZHOU GLOBAL SCI & TECH INNOVATION CENT

Amino methanesulfonic acid second-order nonlinear optical crystal as well as preparation and application thereof

The invention relates to a second-order nonlinear optical material crystal amino methanesulfonic acid as well as preparation and application thereof. The chemical formula of the crystal is O3SCH2NH3, the molecular weight of the crystal is 111.12, the crystal belongs to a monoclinic system, the space group of the crystal is Cm, the cell parameters are alpha = gamma = 90 degrees, beta = 129.7-131.7 degrees, Z = 2, and the cell volume of the crystal is structurally characterized in that the crystalline material is a three-dimensional frame formed by connecting [O3SCH2NH3] elements through hydrogen-bond interaction. The amino methanesulfonic acid crystal material has excellent optical performance, and under 1064nm laser irradiation, the powder frequency doubling intensity is about 3.8 times that of a KH2PO4 (KDP) crystal; under the irradiation of 532 nm laser, the frequency doubling strength of the powder is about 0.7 time of that of the beta-BaB2O4 (BBO) crystal, and phase matching can be realized. Besides, the crystal material has moderate birefringence at 546 nm, the ultraviolet absorption cut-off edge is smaller than 170 nm, and the crystal material has stable physical and chemical properties and has important application value in the photoelectric fields of photoetching, laser frequency conversion, environmental monitoring and the like.
Owner:TONGJI UNIV

Melamine tetrafluoroborate nonlinear optical crystal as well as preparation method and application thereof

The invention relates to a fluoroborate melamine tetrafluoroborate nonlinear optical crystal and a preparation method and application thereof. The molecular formula of the crystal is C3H8N6 (BF4) 2. H2O, the molecular weight is 319.79, the crystal is prepared by adopting a cooling crystallization method, and the crystal has a monoclinic system, a space group Cc (No.9) and cell parameters of a = 6.1064 (2), b = 13.7741 (4), c = 13.8484 (3), alpha = 90, beta = 95.1550 (10), gamma = 90, Z = 4 and V = 1160.08 (6) 3. The fluoroborate melamine tetrafluoroborate nonlinear optical crystal obtained by the method has the advantages of wide light-transmitting wave band, large second-order nonlinear response, sufficient birefringence, low mechanical strength, easiness in cutting, polishing and processing and the like.
Owner:XINJIANG TECH INST OF PHYSICS & CHEM CHINESE ACAD OF SCI

Seven-interpenetrating Zn-MOF material and preparation method thereof, and application of Zn-MOF material in preparation of blue-green light device

The invention provides a seven-layer interpenetrating Zn-MOF material, which has a chemical general formula of [Zn (SDC) (pyan) (H2O)] n, belongs to a monoclinic system, has a space group of C < 2 > / c, and has cell parameters of a = 14.2585, b = 24.0295 (18), c = 9.5895 (6) and V = 3284.5 (4) 3. The component SDC2 <-> is obtained by removing two protons from rigid dicarboxylic acid stilbene diacid, the structure of H2SDC is as shown in a formula I, and the structure of pyan is as shown in a formula II. The prepared seven-layer interpenetrating Zn-MOF material does not contain rare earth elements, and the calculated value of the Zn element content is 9.59%. A metal-organic framework with a diamond-like network structure is adopted, a stable complex network is formed through seven-fold interpenetration, and organic components SDC2-and pyan have a large conjugate pi electronic system. The preparation conditions are mild, the yield is about 67%, and the good thermal stability is achieved; the hybrid light-emitting device HLED made of the new material can emit high-brightness blue-green light during working.
Owner:CHONGQING NORMAL UNIVERSITY